(1S,2S)-N1,N2-Dibenzyl-1,2-diphenylethane-1,2-diamine

Introduction

CAS No. :	157242-43-8	MDL No. :	N/A
Formula :	C28H28N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEUWNGJNPLRKLR-NSOVKSMOSA-N
M.W :	392.54	Pubchem ID :	12379213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.14
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.89
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.33
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	5.09
Log Po/w (SILICOS-IT) :	6.02
Consensus Log Po/w :	5.19

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.68
Solubility :	0.00082 mg/ml ; 0.00000209 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.67
Solubility :	0.000838 mg/ml ; 0.00000214 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-10.89
Solubility :	0.0000000051 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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